N-[(2,5-difluorophenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 570537
• 分子式: C25H25F2N3O2
• 平均质量: 437.4817064
• 单一同位素质量: 437.1914835
• SMILES: C(=O)(NCc1c(ccc(c1)F)F)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)F
• InChI: InChI=1S/C25H25F2N3O2/c26-20-6-9-24(27)19(15-20)16-29-25(31)18-4-7-22(8-5-18)32-23-10-13-30(14-11-23)17-21-3-1-2-12-28-21/h1-9,12,15,23H,10-11,13-14,16-17H2,(H,29,31)
• InChIKey: MGIKKKLVNJYGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2,5-difluorobenzyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.894879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.852538
• LogD (pH = 7.4): 3.317651
• Log P: 3.5148466
• 摩尔折射率: 118.9263 cm^3
• 极化性: 45.136887 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.78
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7